Novel two-dimensional photocatalyst SnN3 for overall water splitting with enhanced visible-light absorption

TL;DR

This paper introduces a new two-dimensional SnN3 monolayer photocatalyst with exceptional visible-light absorption, stability, and tunable electronic properties, promising efficient overall water splitting.

Contribution

The study presents the first-principles design and analysis of SnN3 monolayer as a highly effective, stable, and tunable 2D photocatalyst for water splitting applications.

Findings

SnN3 monolayer exhibits ultra-high visible-light absorption, surpassing SnP3 and MoS2.

The material is stable under various conditions, confirmed by multiple computational methods.

Electronic properties can be tuned via strain and electric field, enabling optimized water splitting performance.

Abstract

We propose a novel excellent two-dimensional photocatalyst SnN3 monolayer using first-principles calculations. The stability of SnN3 monolayer have been examined via formation energy, phonon spectrum and ab initio molecular dynamics calculations. Large optical absorption capacity plays significant role in the enhancement of photocatalytic splitting of water. The SnN3 monolayer have ultra-high optical absorption capacity in visible region, which is as three and four times as that of SnP3 and MoS2 monolayer, respectively. Available potential and appropriate band positions indicating the ability of overall water splitting even in a wide strain range. Electronic properties of SnN3 monolayer can also be engineered effectively via the external strain, such as the conversion from in-direct band gap to direct band gap. The applied electric field splits the energy levels due to Stark effect, resulting in states accumulation and smaller gap width